(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione

C18H16N2O2S2 — CID 144808645

IUPAC(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc[nH]1)C(C(=O)/C=C/c1ccc[nH]1)=C1SCCS1
InChIInChI=1S/C18H16N2O2S2/c21-15(7-5-13-3-1-9-19-13)17(18-23-11-12-24-18)16(22)8-6-14-4-2-10-20-14/h1-10,19-20H,11-12H2/b7-5+,8-6+
InChIKeyGIWZLHOJVWKTQN-KQQUZDAGSA-N
MW356.47 g/mol
LogP3.90
Rot. Bonds6

About (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione

(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione (PubChem CID 144808645) has the molecular formula C18H16N2O2S2 and a molecular weight of 356.47 g/mol. Its IUPAC name is (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione.

Molecular Properties

Compound Name(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
PubChem CID144808645
Molecular FormulaC18H16N2O2S2
Molecular Weight356.47 g/mol
Exact Mass356.07
IUPAC Name(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione
SMILESO=C(/C=C/c1ccc[nH]1)C(C(=O)/C=C/c1ccc[nH]1)=C1SCCS1
InChIInChI=1S/C18H16N2O2S2/c21-15(7-5-13-3-1-9-19-13)17(18-23-11-12-24-18)16(22)8-6-14-4-2-10-20-14/h1-10,19-20H,11-12H2/b7-5+,8-6+
InChIKeyGIWZLHOJVWKTQN-KQQUZDAGSA-N
XLogP3.90
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.47
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The IUPAC name of (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione (CID 144808645) is (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione.
What is the SMILES notation for (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The canonical SMILES for (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione is O=C(/C=C/c1ccc[nH]1)C(C(=O)/C=C/c1ccc[nH]1)=C1SCCS1.
What is the InChIKey of (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione?
The InChIKey is GIWZLHOJVWKTQN-KQQUZDAGSA-N. The full InChI is InChI=1S/C18H16N2O2S2/c21-15(7-5-13-3-1-9-19-13)17(18-23-11-12-24-18)16(22)8-6-14-4-2-10-20-14/h1-10,19-20H,11-12H2/b7-5+,8-6+.
What are the key properties of (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione?
(1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione has a molecular weight of 356.47 g/mol, XLogP of 3.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,6E)-4-(1,3-dithiolan-2-ylidene)-1,7-bis(1H-pyrrol-2-yl)hepta-1,6-diene-3,5-dione is sourced from PubChem (CID 144808645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).